New Algorithms for Conventional and. Jing Kong ( 孔静 ) Q-Chem Inc. Pittsburgh, PA
|
|
- Nathaniel Bradford
- 5 years ago
- Views:
Transcription
1 New Algorithms for Conventional and Nondynamic DFT Jing Kong ( 孔静 ) Q-Chem Inc. Pittsburgh, PA
2 XC Numerical Integration mrxc: multiresolution exchage-correlation Chunming Chang Nick Russ Phys. Rev. A., 84, (2011) J. Chem. Phys., 124, (2006)
3 mrxc: Motivation E E E E ( DFT) ( Coulomb ) (exchange-correlation(xc)) 1ee ee ee Linear-scaling Coloumb: Fast-multipole, l first O(N) for Gaussians J-engine for four index integrals Latest: FTC (Fourier Transform Coulomb) for smooth functions XC: Linear-scaling by design Diagonalization: many flavors of linear-scaling algorithms but little used
4 mrxc: Motivation JCP 122, 2005 Coulomb (Q-Chem 2.1) CPU time in Minutes XC With FTC Diag Atoms G(df)
5 Fast DFT: Why Why bother since DFT is already very fast? Answer: It is still not fast enough for majority of applications.
6 Faster DFT with mrxc DFT exchange-correlation (XC) term: E f( ( r)) dr w f( ) XC i i i F w f ( ), i i i i
7 mrxc: the Grids Problem Even spaced grid, eg e.g. CPMD Efficient for smooth, diffuse functions Cannot handle compact, core functions
8 mrxc: the Grid Problem Atom-centered grid (ACG) Can handle both smooth and compact functions Not as efficient as the even-spaced grid for smooth functions
9 mrxc: the Grid Problem Can we use the two grids in one space? Not really S C f ( ) f ( ) f ( ) But one can still try GAPW: divide the space into regions S C f ( ) f ( ) f ( ) f ( ) Error: 50μH/atom μ or more
10 mrxc: Our Solution Keep the integration formally on ACG grid Smooth part is actually done on cubic grid S F S
11 mrxc: Our Solution F f f
12 mrxc: Basic Formulas Given () i C i ( ) () i Ci ( ) F f () i () i i ( ) C f ( i) i i
13 mrxc: Between Resolutions Added benefit: Smooth part free with FTC for Coulomb! (at least for closed-shell)
14 mrxc: Our Solution What is a smooth function pair? Exponent of limit (interpolated) (exact) threshold
15 mrxc: Gradient Corrected What about GGA? evaluate explicitly ( ) k ( k) ( k, ) k () i ( ) Ci
16 mrxc: Our Solution Details: grid densities: 4 and 6 in bohr -1 Local Interpolation scheme: Cardinal B-spline (PME) Interpolation order: 6
17 mrxc: Example Taxol: a natural cancer drug
18 mrxc: Example Basis sets Number of basis functions Errors (10-6 a.u per atom) Speed-up Speed-up with FTC a 6-31G(df,pd) cc-pvtz
19 Latest Coulomb Method Ewald Screened Coulomb Interaction Chun-Min Chang Yihan Shao J. Chem. Phys, 136, (2012)
20 New: Screened Coulomb Current best Coulomb algorithms FTC for smooth density (O(N 2 ), O(V)) Fast multipoles (CFMM) for well- separated densities s (O(N 2 ), O(V)) J-engine for the rest ((O(N 3 ) - O(N 4 ), O(V 2 ))
21 New: Screened Coulomb New Treat well-sperated densities on the FTC mesh as well
22 New: Ewald Screened Coulomb Based on Ewald method Using a screening Gaussian that is just smooth 1 r ( r) erfc r The screening functions cost little CPU time Replacing CFMM: Smaller separations Reducing the number of explicit AO integrals
23 New: Screened Coulomb Preliminary results Alanine10 with 6-31G* FTC+CFMM+J-engine: 1.8E+9 integrals FTC+J-engine with screening: 3.2E+8 integrals: 5 times less! CPU times: 1.5 to 3 times fast. Other benefit: easier coding of PBC
24 DFT Dispersion Model Adding Dispersion to DFT Zhengting Gan, Emil Proynov, Marek Freindorf, Thomas Furlani Phys. Rev. A, 79, (2009)
25 Nondyanmic Correlation RI-B05: Self Consistent stent Calculation of Nondynamic Correlation Emil Proynov Yihan Shao J Chem Phys (2012) J. Chem. Phys. 136, (2012) Chem. Phys. Lett. 493, 381 (2010)
26 Nondynamic Correlation Problem: DFT becomes less accurate as the bond is stretched. t Example: the dissociation of H2 molecule: GGA(BPW91): +45 kcal/mol l HF: +178 kcal/mol H-H H.H
27 B05: introduction B05 is an empirical model (JCP 122, (2005)) The delocalization of exact exchange is measured by the effective normalization The total normalization of the XC hole should be 1 f N N eff eff (1 X ( r)) X ( r) opp 1 HF HF E ND fu X fux d 2 r
28 B05: XC Hole
29 B05: XC Hole eff N X 1 2
30 B05: XC Hole + = h h h hx C X Correlation h XC
31 B05: Introduction E E a E a E a E a E HF opp opp par par opp opp par par XC X ND ND ND ND DC DC DC DC opp par opp par a 0.514, a 0.651, a 1.075, a ND ND DC DC
32 B05: Challenges Problems with B05: Nonsmooth energy surface. Nonlinear equation at every point. HF Exchange potential at every point (O(N 5 ) scaling). No apparent SCF solution.
33 B05: Challenges Becke: A longer-term objective is full self- consistency. Because the present formalism involves exact-exchange energy density in a very complicated way, this will be technically challenging.
34 B05: RI-SCF Solution Our solution: Smoothen the energy surface. Analytic interpolation of the hole function. RI approximation for real-space HF exchange: O(N 3 ) scaling, 6 times slower than a regular DFT. SCF solution.
35 DFT for nondynamical correlation MAEs for Atomization Energy for 39 Molecules (kcal/mol) B3LYP M06 RI-B MAEs of Barrier Heights for 10 Reactions (kcal/mol) M06 RI-B
36 DFT for nondynamical correlation Lastest: Implementation of MCY and PSTS MAEs for Atomization Energy for 39 Molecules (kcal/mol) PSTS MCY2 RI-B
37 RI-B05: NO Dimer NO dimer, a difficult case O O N Long distance between the two N s Ns Very weakly bound ~3kcal/mol Experiment: East, JCP, 109, 2185 (1998). Many MRCI/CCSD studies from 1994 to 2008 N
38 RI-B05: NO Dimer Questions for DFT: Is the ground state singlet or triplet? How long is the N-N bond? The direction and magnitude of the dipole moment? How is the dissociation energy?
39 RI-B05: NO Dimer Basis: G3Large Grid: (100,302) Restricted for singlet
40 RI-B05: NO Dimer Is ground-state singlet or triplet? Energy difference between singlet and triplet in kcal/mol (Singlet calculated with restricted determinant) HF B3LYP M06-2X MRCI PSTS* MCY2* RI-B05 S-T * Experimental geometry
41 RI-B05: NO Dimer How long is the N-N bond? N-N distance in Å HF BLYP B3LYP M06-2X MRCI RI-B05 Exp N-N
42 RI-B05: NO Dimer Dipole moment HF BP B3LYP M06-2X CASPT2/ RI-B05 Exp MRCI NO Dimer ?0.171
43 RI-B05: NO Dimer Is the dimer stable? Dissociation energy in kcal/mol HF B3LYP M06-2X MRCI PSTS* MCY2* RI-B05 D e * Experimental geometry
44 RI-B05: Summary Summary about RI-B05: Conceptually simple. Only 4 parameters close to the ideal. Based on HF reference. Promising in overcoming previous DFT failures.
45 RI-B05: Future Implementation of analytic gradient Further improve the model Studies of tough systems NO dimer, C2, CH2, etc Develop a qualitative physical picture
46 Research at Q-Chem Inc. Funded by Small Business Research Grants from NIH
47 People Current: Yihan Shao Emil Proynov Zhengting Gan Nick Russ Chunmin Chang Marek Freindorf Marysue Griffin Hilary Pople Jaime Martell Past: Shawn T. PSC Holger Julish Prakashan UCLA Weimin ScottTrade
48 Thank you! The End
49 People
Q-Chem 4.0: Expanding the Frontiers. Jing Kong Q-Chem Inc. Pittsburgh, PA
Q-Chem 4.0: Expanding the Frontiers Jing Kong Q-Chem Inc. Pittsburgh, PA Q-Chem: Profile Q-Chem is a high performance quantum chemistry program; Contributed by best quantum chemists from 40 universities
More informationFast and accurate Coulomb calculation with Gaussian functions
Fast and accurate Coulomb calculation with Gaussian functions László Füsti-Molnár and Jing Kong Q-CHEM Inc., Pittsburgh, Pennysylvania 15213 THE JOURNAL OF CHEMICAL PHYSICS 122, 074108 2005 Received 8
More informationQ-Chem, Inc., 5001 Baum Blvd., Suite 690, Pittsburgh, PA 15213, USA
Chemical Physics Letters 1 (2) 9 95 www.elsevier.com/locate/cplett Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn Sham density
More informationWalter Kohn was awarded with the Nobel Prize in Chemistry in 1998 for his development of the density functional theory.
Walter Kohn was awarded with the Nobel Prize in Chemistry in 1998 for his development of the density functional theory. Walter Kohn receiving his Nobel Prize from His Majesty the King at the Stockholm
More informationElectronic structure theory: Fundamentals to frontiers. 2. Density functional theory
Electronic structure theory: Fundamentals to frontiers. 2. Density functional theory MARTIN HEAD-GORDON, Department of Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley
More informationIntermolecular Forces in Density Functional Theory
Intermolecular Forces in Density Functional Theory Problems of DFT Peter Pulay at WATOC2005: There are 3 problems with DFT 1. Accuracy does not converge 2. Spin states of open shell systems often incorrect
More informationDispersion Interactions from the Exchange-Hole Dipole Moment
Dispersion Interactions from the Exchange-Hole Dipole Moment Erin R. Johnson and Alberto Otero-de-la-Roza Chemistry and Chemical Biology, University of California, Merced E. R. Johnson (UC Merced) Dispersion
More informationExchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride. Dimer. Philip Straughn
Exchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride Dimer Philip Straughn Abstract Charge transfer between Na and Cl ions is an important problem in physical chemistry. However,
More informationAdvanced Electronic Structure Theory Density functional theory. Dr Fred Manby
Advanced Electronic Structure Theory Density functional theory Dr Fred Manby fred.manby@bris.ac.uk http://www.chm.bris.ac.uk/pt/manby/ 6 Strengths of DFT DFT is one of many theories used by (computational)
More informationOVERVIEW OF QUANTUM CHEMISTRY METHODS
OVERVIEW OF QUANTUM CHEMISTRY METHODS Outline I Generalities Correlation, basis sets Spin II Wavefunction methods Hartree-Fock Configuration interaction Coupled cluster Perturbative methods III Density
More informationComputational Chemistry I
Computational Chemistry I Text book Cramer: Essentials of Quantum Chemistry, Wiley (2 ed.) Chapter 3. Post Hartree-Fock methods (Cramer: chapter 7) There are many ways to improve the HF method. Most of
More informationTeoría del Funcional de la Densidad (Density Functional Theory)
Teoría del Funcional de la Densidad (Density Functional Theory) Motivation: limitations of the standard approach based on the wave function. The electronic density n(r) as the key variable: Functionals
More informationLec20 Fri 3mar17
564-17 Lec20 Fri 3mar17 [PDF]GAUSSIAN 09W TUTORIAL www.molcalx.com.cn/wp-content/uploads/2015/01/gaussian09w_tutorial.pdf by A Tomberg - Cited by 8 - Related articles GAUSSIAN 09W TUTORIAL. AN INTRODUCTION
More informationQ-Chem Workshop Examples Part 2
Marek Freindorf Q-Chem Workshop Examples Part 2 Louisville, KY March 2010 CO, MP2 Calculations Open Avogadro using the "Build" button of QUI Page 2 CO, MP2 Calculations Using Avogadro to create coordinates
More informationSupporting Information for Transition State Charge-Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation
Supporting Information for Transition State Charge-Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation by Daniel H. Ess, Robert J. Nielsen, William A. Goddard,
More informationStudy of Ozone in Tribhuvan University, Kathmandu, Nepal. Prof. S. Gurung Central Department of Physics, Tribhuvan University, Kathmandu, Nepal
Study of Ozone in Tribhuvan University, Kathmandu, Nepal Prof. S. Gurung Central Department of Physics, Tribhuvan University, Kathmandu, Nepal 1 Country of the Mt Everest 2 View of the Mt Everest 3 4 5
More informationAdvances in methods and algorithms in a modern quantum chemistry program packagew
INVITED ARTICLE www.rsc.org/pccp Physical Chemistry Chemical Physics Advances in methods and algorithms in a modern quantum chemistry program packagew Yihan Shao, a Laszlo Fusti Molnar, a Yousung Jung,
More informationDFT calculations of NMR indirect spin spin coupling constants
DFT calculations of NMR indirect spin spin coupling constants Dalton program system Program capabilities Density functional theory Kohn Sham theory LDA, GGA and hybrid theories Indirect NMR spin spin coupling
More informationElectron Correlation - Methods beyond Hartree-Fock
Electron Correlation - Methods beyond Hartree-Fock how to approach chemical accuracy Alexander A. Auer Max-Planck-Institute for Chemical Energy Conversion, Mülheim September 4, 2014 MMER Summerschool 2014
More informationCHEM6085: Density Functional Theory Lecture 10
CHEM6085: Density Functional Theory Lecture 10 1) Spin-polarised calculations 2) Geometry optimisation C.-K. Skylaris 1 Unpaired electrons So far we have developed Kohn-Sham DFT for the case of paired
More informationAb initio calculations for potential energy surfaces. D. Talbi GRAAL- Montpellier
Ab initio calculations for potential energy surfaces D. Talbi GRAAL- Montpellier A theoretical study of a reaction is a two step process I-Electronic calculations : techniques of quantum chemistry potential
More informationOrbital dependent correlation potentials in ab initio density functional theory
Orbital dependent correlation potentials in ab initio density functional theory noniterative - one step - calculations Ireneusz Grabowski Institute of Physics Nicolaus Copernicus University Toruń, Poland
More informationModule 6 1. Density functional theory
Module 6 1. Density functional theory Updated May 12, 2016 B A DDFT C K A bird s-eye view of density-functional theory Authors: Klaus Capelle G http://arxiv.org/abs/cond-mat/0211443 R https://trac.cc.jyu.fi/projects/toolbox/wiki/dft
More informationQUANTUM CHEMISTRY FOR TRANSITION METALS
QUANTUM CHEMISTRY FOR TRANSITION METALS Outline I Introduction II Correlation Static correlation effects MC methods DFT III Relativity Generalities From 4 to 1 components Effective core potential Outline
More informationPrerequisites for reliable modeling with first-principles methods. P. Kratzer Fritz-Haber-Institut der MPG D Berlin-Dahlem, Germany
Prerequisites for reliable modeling with first-principles methods P. Kratzer Fritz-Haber-Institut der MPG D-14195 Berlin-Dahlem, Germany Prerequisites for modeling (I) Issues to consider when applying
More informationAssessment of a New Hybrid Functional on Thermochemistry, Metal-Ligand Bonding and Reaction Barriers
Theoretical Aspects of Catalysis eds. G. Vayssilov, T. Mineva, Heron Press, Sofia, 2008 Assessment of a New Hybrid Functional on Thermochemistry, Metal-Ligand Bonding and Reaction Barriers E. Proynov,
More informationSupporting Information
Supporting Information Tuning of Second-Order Nonlinear Optical Response Properties of Aryl-Substituted Boron-Dipyrromethene Dyes: Unidirectional Charge Transfer Coupled with Structural Tailoring Ramprasad
More informationAll-atom Molecular Mechanics. Trent E. Balius AMS 535 / CHE /27/2010
All-atom Molecular Mechanics Trent E. Balius AMS 535 / CHE 535 09/27/2010 Outline Molecular models Molecular mechanics Force Fields Potential energy function functional form parameters and parameterization
More informationNon-covalent force fields computed ab initio
Non-covalent force fields computed ab initio Supermolecule calculations Symmetry-adapted perturbation theory (SAPT) Supermolecule calculations Requirements: E = E AB E A E B. Include electron correlation,
More informationThe challenges. Challenge 1: Give me insight and good numbers, on another unusual bonding
The challenges hallenge 1: Give me insight and good numbers, on another unusual bonding hallenge 2: can VB be a simpler, easier, and faster method than MO-I to provides accurate numbers? Stop me at any
More informationCombining density-functional theory and many-body methods
Combining density-functional theory and many-body methods Julien Toulouse Université Pierre & Marie Curie and CNRS, Paris, France Vrije Universiteit Amsterdam, Netherlands November 2017 Outline 2/23 1
More informationDensity Func,onal Theory (Chapter 6, Jensen)
Chem 580: DFT Density Func,onal Theory (Chapter 6, Jensen) Hohenberg- Kohn Theorem (Phys. Rev., 136,B864 (1964)): For molecules with a non degenerate ground state, the ground state molecular energy and
More informationSession 1. Introduction to Computational Chemistry. Computational (chemistry education) and/or (Computational chemistry) education
Session 1 Introduction to Computational Chemistry 1 Introduction to Computational Chemistry Computational (chemistry education) and/or (Computational chemistry) education First one: Use computational tools
More informationCCSD(T) benchmarks of non-equilibrium water clusters: the importance of monomer deformation
CCSD(T) benchmarks of non-equilibrium water clusters: the importance of monomer deformation Biswajit Santra 1, Angelos Michaelides 1,2, and Matthias Scheffler 1 1 Fritz-Haber-Institut der MPG, Berlin,
More informationBridging Scales Through Wavefunction Analysis
Bridging Scales Through Wavefunction Analysis Felix Plasser Institute for Theoretical Chemistry, University of Vienna Excited States Bridging Scales Marseille, November 7 10, 2016 F. Plasser Wavefunction
More informationComputer simulation methods (2) Dr. Vania Calandrini
Computer simulation methods (2) Dr. Vania Calandrini in the previous lecture: time average versus ensemble average MC versus MD simulations equipartition theorem (=> computing T) virial theorem (=> computing
More informationAdvanced Molecular Molecular Dynamics
Advanced Molecular Molecular Dynamics Technical details May 12, 2014 Integration of harmonic oscillator r m period = 2 k k and the temperature T determine the sampling of x (here T is related with v 0
More informationPractical Advice for Quantum Chemistry Computations. C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology
Practical Advice for Quantum Chemistry Computations C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology Choice of Basis Set STO-3G is too small 6-31G* or 6-31G** 6 probably
More informationSelf-Consistent Implementation of Self-Interaction Corrected DFT and of the Exact Exchange Functionals in Plane-Wave DFT
Self-Consistent Implementation of Self-Interaction Corrected DFT and of the Exact Exchange Functionals in Plane-Wave DFT Kiril Tsemekhman (a), Eric Bylaska (b), Hannes Jonsson (a,c) (a) Department of Chemistry,
More informationGEM4 Summer School OpenCourseWare
GEM4 Summer School OpenCourseWare http://gem4.educommons.net/ http://www.gem4.org/ Lecture: Molecular Mechanics by Ju Li. Given August 9, 2006 during the GEM4 session at MIT in Cambridge, MA. Please use
More informationTHE PERFORMANCE OF DENSITY FUNCTIONALS WITH RESPECT TO THE CORRELATION CONSISTENT BASIS SETS. Xuelin Wang, B.S., M.S
THE PERFORMANCE OF DENSITY FUNCTIONALS WITH RESPECT TO THE CORRELATION CONSISTENT BASIS SETS Xuelin Wang, B.S., M.S Dissertation Prepared for the Degree of DOCTOR OF PHILOSOPHY UNIVERSITY OF NORTH TEXAS
More informationAdrian W. Lange and John M. Herbert Department of Chemistry, The Ohio State University, Columbus, OH February 3, 2009
Supporting Information for: Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the 1 ππ excitonic bright states Adrian W.
More informationMolecular Mechanics: The Ab Initio Foundation
Molecular Mechanics: The Ab Initio Foundation Ju Li GEM4 Summer School 2006 Cell and Molecular Mechanics in BioMedicine August 7 18, 2006, MIT, Cambridge, MA, USA 2 Outline Why are electrons quantum? Born-Oppenheimer
More informationTDDFT in Chemistry and Biochemistry III
TDDFT in Chemistry and Biochemistry III Dmitrij Rappoport Department of Chemistry and Chemical Biology Harvard University TDDFT Winter School Benasque, January 2010 Dmitrij Rappoport (Harvard U.) TDDFT
More informationConformational Studies on Aryl-cyclopentadienylidenes: Electronic Effects of Aryl Groups
Asian Journal of Chemistry Vol., No. (010), 888-89 Conformational Studies on Aryl-cyclopentadienylidenes: Electronic Effects of Aryl roups E. VESSALLY Islamic Azad University, Miyaneh Branch, Miyaneh,
More informationQ-Chem Workshop. Doubletree Hotel 2085 S. Harbor Boulevard Anaheim, CA March 26, Schedule
Q-Chem Workshop Doubletree Hotel 2085 S. Harbor Boulevard Anaheim, CA 92802 March 26, 2011 1 8:30 Schedule Welcome remarks, Prof. Peter Gill, Australian National Univ and President of Q-Chem 8:45-9:15
More informationTHE JOURNAL OF CHEMICAL PHYSICS 127,
THE JOUNAL OF CHEMICAL PHYSICS 127, 214103 2007 Avoiding singularity problems associated with meta-gga generalized gradient approximation exchange and correlation functionals containing the kinetic energy
More informationNWChem: Hartree-Fock, Density Functional Theory, Time-Dependent Density Functional Theory
NWChem: Hartree-Fock, Density Functional Theory, Time-Depent Density Functional Theory Hartree-Fock! Functionality! Input! Wavefunctions! Initial MO vectors! Direct and semidirect algorithms! Convergence,
More information计算物理作业二. Excercise 1: Illustration of the convergence of the dissociation energy for H 2 toward HF limit.
计算物理作业二 Excercise 1: Illustration of the convergence of the dissociation energy for H 2 toward HF limit. In this exercise, basis indicates one of the following basis sets: STO-3G, cc-pvdz, cc-pvtz, cc-pvqz
More informationElectronic structure theory: Fundamentals to frontiers. 1. Hartree-Fock theory
Electronic structure theory: Fundamentals to frontiers. 1. Hartree-Fock theory MARTIN HEAD-GORDON, Department of Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National
More informationPseudopotentials for hybrid density functionals and SCAN
Pseudopotentials for hybrid density functionals and SCAN Jing Yang, Liang Z. Tan, Julian Gebhardt, and Andrew M. Rappe Department of Chemistry University of Pennsylvania Why do we need pseudopotentials?
More informationFixed-Node quantum Monte Carlo for Chemistry
Fixed-Node quantum Monte Carlo for Chemistry Michel Caffarel Lab. Physique et Chimie Quantiques, CNRS-IRSAMC, Université de Toulouse e-mail : caffarel@irsamc.ups-tlse.fr. p.1/29 The N-body problem of Chemistry
More informationAnalysis of Permanent Electric Dipole Moments of Aliphatic Amines.
Analysis of Permanent Electric Dipole Moments of Aliphatic Amines. Boris Lakard* LPUB, UMR CNRS 5027, University of Bourgogne, F-21078, Dijon, France Internet Electronic Conference of Molecular Design
More informationLiterature values: ΔH f, gas = % error Source: ΔH f, solid = % error. For comparison, your experimental value was ΔH f = phase:
1 Molecular Calculations Lab: Some guideline given at the bottom of page 3. 1. Use the semi-empirical AM1 method to calculate ΔH f for the compound you used in the heat of combustion experiment. Be sure
More informationThe mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets
The mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets Paul M. Zimmerman*, Franziska Bell, David Casanova, Martin Head-Gordon* Dr. P. M. Zimmerman,* Franziska
More informationThis is a very succinct primer intended as supplementary material for an undergraduate course in physical chemistry.
1 Computational Chemistry (Quantum Chemistry) Primer This is a very succinct primer intended as supplementary material for an undergraduate course in physical chemistry. TABLE OF CONTENTS Methods...1 Basis
More informationExtending Kohn-Sham density-functional theory
Extending Kohn-Sham density-functional theory Julien Toulouse Université Pierre & Marie Curie and CNRS, Paris, France Email: julien.toulouse@upmc.fr Web page: www.lct.jussieu.fr/pagesperso/toulouse/ January
More informationPerformance of Hartree-Fock and Correlated Methods
Chemistry 460 Fall 2017 Dr. Jean M. Standard December 4, 2017 Performance of Hartree-Fock and Correlated Methods Hartree-Fock Methods Hartree-Fock methods generally yield optimized geomtries and molecular
More informationLec20 Wed 1mar17 update 3mar 10am
564-17 Lec20 Wed 1mar17 update 3mar 10am Figure 15.2 Shows that increasing the diversity of the basis set lowers The HF-SCF energy considerably, but comes nowhere near the exact experimental energy, regardless
More informationComputational Methods. Chem 561
Computational Methods Chem 561 Lecture Outline 1. Ab initio methods a) HF SCF b) Post-HF methods 2. Density Functional Theory 3. Semiempirical methods 4. Molecular Mechanics Computational Chemistry " Computational
More informationPractical Issues on the Use of the CASPT2/CASSCF Method in Modeling Photochemistry: the Selection and Protection of an Active Space
Practical Issues on the Use of the CASPT2/CASSCF Method in Modeling Photochemistry: the Selection and Protection of an Active Space Roland Lindh Dept. of Chemistry Ångström The Theoretical Chemistry Programme
More informationValence electronic structure of isopropyl iodide investigated by electron momentum spectroscopy. --- Influence of intramolecular interactions
Valence electronic structure of isopropyl iodide investigated by electron momentum spectroscopy --- Influence of intramolecular interactions Minfu Zhao, Xu Shan, Shanshan Niu, Yaguo Tang, Zhaohui Liu,
More informationA reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters
A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters Glenn J. Martyna and Mark E. Tuckerman Citation: The Journal of Chemical
More informationHyeyoung Shin a, Tod A. Pascal ab, William A. Goddard III abc*, and Hyungjun Kim a* Korea
The Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures Hyeyoung Shin a, Tod
More informationGaussian Multipole Model (GMM)
190 J. Chem. Theory Comput. 2010, 6, 190 202 Gaussian Multipole Model (GMM) Dennis M. Elking, G. Andrés Cisneros, Jean-Philip Piquemal, Thomas A. Darden, and Lee G. Pedersen*,, Laboratory of Structural
More informationIntroduction to DFTB. Marcus Elstner. July 28, 2006
Introduction to DFTB Marcus Elstner July 28, 2006 I. Non-selfconsistent solution of the KS equations DFT can treat up to 100 atoms in routine applications, sometimes even more and about several ps in MD
More informationAdiabatic-connection fluctuation-dissipation density-functional theory based on range separation
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation Julien Toulouse 1 I. Gerber 2, G. Jansen 3, A. Savin 1, W. Zhu 1, J. Ángyán 4 1 Laboratoire de Chimie Théorique,
More informationRange-separated density-functional theory with long-range random phase approximation
Range-separated density-functional theory with long-range random phase approximation Julien Toulouse 1 Wuming Zhu 1, Andreas Savin 1, János Ángyán2 1 Laboratoire de Chimie Théorique, UPMC Univ Paris 6
More informationMolecular Magnetic Properties
Molecular Magnetic Properties Trygve Helgaker Hylleraas Centre, Department of Chemistry, University of Oslo, Norway and Centre for Advanced Study at the Norwegian Academy of Science and Letters, Oslo,
More informationDensity Functional Theory - II part
Density Functional Theory - II part antonino.polimeno@unipd.it Overview From theory to practice Implementation Functionals Local functionals Gradient Others From theory to practice From now on, if not
More informationElectronic structure of correlated electron systems. Lecture 2
Electronic structure of correlated electron systems Lecture 2 Band Structure approach vs atomic Band structure Delocalized Bloch states Fill up states with electrons starting from the lowest energy No
More informationPrinciples of Quantum Mechanics
Principles of Quantum Mechanics - indistinguishability of particles: bosons & fermions bosons: total wavefunction is symmetric upon interchange of particle coordinates (space,spin) fermions: total wavefuncftion
More informationBand calculations: Theory and Applications
Band calculations: Theory and Applications Lecture 2: Different approximations for the exchange-correlation correlation functional in DFT Local density approximation () Generalized gradient approximation
More informationDFT EXERCISES. FELIPE CERVANTES SODI January 2006
DFT EXERCISES FELIPE CERVANTES SODI January 2006 http://www.csanyi.net/wiki/space/dftexercises Dr. Gábor Csányi 1 Hydrogen atom Place a single H atom in the middle of a largish unit cell (start with a
More informationOslo node. Highly accurate calculations benchmarking and extrapolations
Oslo node Highly accurate calculations benchmarking and extrapolations Torgeir Ruden, with A. Halkier, P. Jørgensen, J. Olsen, W. Klopper, J. Gauss, P. Taylor Explicitly correlated methods Pål Dahle, collaboration
More informationJournal of Chemical and Pharmaceutical Research
Available on line www.jocpr.com Journal of Chemical and Pharmaceutical Research ISSN No: 0975-7384 CODEN(USA): JCPRC5 J. Chem. Pharm. Res., 2011, 3(4): 589-595 Altering the electronic properties of adamantane
More informationPost Hartree-Fock: MP2 and RPA in CP2K
Post Hartree-Fock: MP2 and RPA in CP2K A tutorial Jan Wilhelm jan.wilhelm@chem.uzh.ch 4 September 2015 Further reading MP2 and RPA by Mauro Del Ben, Jürg Hutter, Joost VandeVondele Del Ben, M; Hutter,
More informationCharles A. Weatherford, + Kalayu G. Belay + and Gennady L. Gutsev *
Charles A. Weatherford, + Kalayu G. Belay + and Gennady L. Gutsev * Department of Physics and Center for Plasma Science and Technology Florida A&M University Tallahassee, Florida 32307 SPONSORS: + NSF
More informationDensity Functional Theory
Chemistry 380.37 Fall 2015 Dr. Jean M. Standard October 28, 2015 Density Functional Theory What is a Functional? A functional is a general mathematical quantity that represents a rule to convert a function
More informationTechnical Note Calculations of Orbital Overlap Range Function EDR( r ; d) and Overlap Distance D(r )using Multiwfn
Technical Note Calculations of Orbital Overlap Range Function EDR( r ; d) and Overlap Distance D(r )using Multiwfn Abstract The orbital overlap range function EDR( r; d) (J. Chem. Phys. 2014, 141, 144104)
More informationJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah
1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations
More informationQMC dissociation energy of the water dimer: Time step errors and backflow calculations
QMC dissociation energy of the water dimer: Time step errors and backflow calculations Idoia G. de Gurtubay and Richard J. Needs TCM group. Cavendish Laboratory University of Cambridge Idoia G. de Gurtubay.
More informationDFT: Exchange-Correlation
DFT: Exchange-Correlation Local functionals, exact exchange and other post-dft methods Paul Tulip Centre for Materials Physics Department of Physics University of Durham Outline Introduction What is exchange
More informationDensity Functional Theory: from theory to Applications
Density Functional Theory: from theory to Applications Uni Mainz November 29, 2010 The self interaction error and its correction Perdew-Zunger SIC Average-density approximation Weighted density approximation
More informationNon-bonded interactions
speeding up the number-crunching continued Marcus Elstner and Tomáš Kubař December 3, 2013 why care? number of individual pair-wise interactions bonded interactions proportional to N: O(N) non-bonded interactions
More informationPotential Energy Surface and Binding Energy in External Electric Field: Modulation of Anion π Interactions for Graphene Based Receptors
Potential Energy Surface and Binding Energy in External Electric Field: Modulation of Anion π Interactions for Graphene Based Receptors Cina Foroutan Nejad a and Radek Marek a,b a National Center for Biomolecular
More informationElectron Correlation
Electron Correlation Levels of QM Theory HΨ=EΨ Born-Oppenheimer approximation Nuclear equation: H n Ψ n =E n Ψ n Electronic equation: H e Ψ e =E e Ψ e Single determinant SCF Semi-empirical methods Correlation
More informationIntroduction to Density Functional Theory
1 Introduction to Density Functional Theory 21 February 2011; V172 P.Ravindran, FME-course on Ab initio Modelling of solar cell Materials 21 February 2011 Introduction to DFT 2 3 4 Ab initio Computational
More informationA guide to the perplexed
Wave function embedding methods and excited states: A guide to the perplexed Csaba Daday and Claudia Filippi MESA+ Institute for Nanotechnology, University of Twente, the Netherlands Carolin König and
More informationSupporting Information for. Ab Initio Metadynamics Study of VO + 2 /VO2+ Redox Reaction Mechanism at the Graphite. Edge Water Interface
Supporting Information for Ab Initio Metadynamics Study of VO + 2 /VO2+ Redox Reaction Mechanism at the Graphite Edge Water Interface Zhen Jiang, Konstantin Klyukin, and Vitaly Alexandrov,, Department
More informationSize-extensive wave functions for QMC A linear-scaling GVB approach
Size-extensive wave functions for QMC A linear-scaling GVB approach Claudia Filippi, University of Twente, The Netherlands Francesco Fracchia, University of Pisa, Italy Claudio Amovilli, University of
More informationBasis sets for electron correlation
Basis sets for electron correlation Trygve Helgaker Centre for Theoretical and Computational Chemistry Department of Chemistry, University of Oslo, Norway The 12th Sostrup Summer School Quantum Chemistry
More informationMolecular Magnetism. Magnetic Resonance Parameters. Trygve Helgaker
Molecular Magnetism Magnetic Resonance Parameters Trygve Helgaker Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, Norway Laboratoire de Chimie Théorique,
More informationA new generation of density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem
A new generation of density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem Andreas Görling, Patrick Bleiziffer, Daniel Schmidtel, and Andreas Heßelmann Lehrstuhl für
More informationE x E x HF, while E c of DFT is approximated with the difference E c
Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree Fock based ones and generalized gradient approximations
More informationVan der Waals interactions in DFT
Van der Waals interactions in DFT Maxime Dion*, Aaron Puzder*, T. Thonhauser,* Valentino R. Cooper*, Shen Li*, Eamonn Murray, Lingzhu Kong, Kyuho Lee, and David C. Langreth Department of Physics and Astronomy,
More informationLecture 5: More about one- Final words about the Hartree-Fock theory. First step above it by the Møller-Plesset perturbation theory.
Lecture 5: More about one- determinant wave functions Final words about the Hartree-Fock theory. First step above it by the Møller-Plesset perturbation theory. Items from Lecture 4 Could the Koopmans theorem
More informationMulti-reference Density Functional Theory. COLUMBUS Workshop Argonne National Laboratory 15 August 2005
Multi-reference Density Functional Theory COLUMBUS Workshop Argonne National Laboratory 15 August 2005 Capt Eric V. Beck Air Force Institute of Technology Department of Engineering Physics 2950 Hobson
More informationIntroduction to Computational Chemistry
Introduction to Computational Chemistry Vesa Hänninen Laboratory of Physical Chemistry Chemicum 4th floor vesa.hanninen@helsinki.fi September 10, 2013 Lecture 3. Electron correlation methods September
More informationElectronic correlation and Hubbard approaches
Electronic correlation and Hubbard approaches Matteo Cococcioni Department of Chemical Engineering and Materials Science University of Minnesota Notable failures of LDA/GGA: transition-metal oxides Introduction
More information